N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase编号: 688689
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c2c(c(nc1CNC(=O)CCC1=NNC(=O)CC1)C)CCCC2
• Canonical SMILES: O=C(NCc1nc(C)c2c(n1)CCCC2)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C17H23N5O2/c1-11-13-4-2-3-5-14(13)20-15(19-11)10-18-16(23)8-6-12-7-9-17(24)22-21-12/h2-10H2,1H3,(H,18,23)(H,22,24)
• InChIKey: XYEYNQVTSJLJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.863393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89882207
• LogD (pH = 7.4): 0.89895636
• Log P: 0.8989719
• 摩尔折射率: 89.4171 cm^3
• 极化性: 33.970154 Å^3
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.36
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 5